Information card for entry 1502727

Structure parameters

• Formula: C10 H14 N2 O
• Calculated formula: C10 H14 N2 O
• SMILES: n1c(cccc1C)NC(=O)C(C)C
• Title of publication: Self-organization of 2-acylaminopyridines in the solid state and in solution.
• Authors of publication: Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 38
• Pages of publication: 10421 - 10426
• a: 23.5657 ± 0.0004 Å
• b: 23.5657 ± 0.0004 Å
• c: 9.5946 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4614.43 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No